N-[2-(2-fluorophenyl)-1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 325408
• 分子式: C27H30FN3O2S
• 平均质量: 479.6094032
• 单一同位素质量: 479.20427644
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(C(=O)CCc2cnccc2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F)CCc1cccnc1
• InChI: InChI=1S/C27H30FN3O2S/c1-30(27(33)23-12-16-34-19-23)25(17-22-6-2-3-7-24(22)28)21-10-14-31(15-11-21)26(32)9-8-20-5-4-13-29-18-20/h2-7,12-13,16,18-19,21,25H,8-11,14-15,17H2,1H3
• InChIKey: OQMBXMFWNFQZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[3-(3-pyridinyl)propanoyl]-4-piperidinyl}ethyl)-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.950909
• LogD (pH = 7.4): 4.0414987
• Log P: 4.042821
• 摩尔折射率: 132.9961 cm^3
• 极化性: 50.514423 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -5.23
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8